[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

C94H131Cl5F2N25O33P5 — CID 160657480

IUPAC[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
SMILESCC(F)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(Cc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(F)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClN5O6P.C20H29ClN5O6P.C17H24ClFN5O8P.C17H24ClFN5O7P.C17H25ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14;21-20-24-17(23-12-3-1-2-4-12)14-9-22-26(18(14)25-20)19-15(27)8-13(32-19)10-31-16(33(28,29)30)7-11-5-6-11;18-16-22-13(21-8-3-1-2-4-8)9-5-20-24(14(9)23-16)15-12(27)11(26)10(32-15)6-31-17(19,7-25)33(28,29)30;1-17(19,32(27,28)29)30-7-10-11(25)12(26)15(31-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8;1-9(30(25,26)27)28-8-11-6-13(24)16(29-11)23-15-12(7-19-23)14(21-17(18)22-15)20-10-4-2-3-5-10/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33);9,11-13,15-16,19,27H,1-8,10H2,(H,23,24,25)(H2,28,29,30);5,8,10-12,15,25-27H,1-4,6-7H2,(H,21,22,23)(H2,28,29,30);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29);7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t16-,18+,19?,22+;13-,15+,16?,19+;2*10-,11-,12-,15-,17?;9?,11-,13+,16+/m00110/s1
InChIKeyRLFUJAPPUCRBJM-VGXVVXDSSA-N
MW2509.36 g/mol
LogP9.63
Rot. Bonds40

About [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (PubChem CID 160657480) has the molecular formula C94H131Cl5F2N25O33P5 and a molecular weight of 2509.36 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
PubChem CID160657480
Molecular FormulaC94H131Cl5F2N25O33P5
Molecular Weight2509.36 g/mol
Exact Mass2505.64
IUPAC Name[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
SMILESCC(F)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(Cc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(F)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClN5O6P.C20H29ClN5O6P.C17H24ClFN5O8P.C17H24ClFN5O7P.C17H25ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14;21-20-24-17(23-12-3-1-2-4-12)14-9-22-26(18(14)25-20)19-15(27)8-13(32-19)10-31-16(33(28,29)30)7-11-5-6-11;18-16-22-13(21-8-3-1-2-4-8)9-5-20-24(14(9)23-16)15-12(27)11(26)10(32-15)6-31-17(19,7-25)33(28,29)30;1-17(19,32(27,28)29)30-7-10-11(25)12(26)15(31-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8;1-9(30(25,26)27)28-8-11-6-13(24)16(29-11)23-15-12(7-19-23)14(21-17(18)22-15)20-10-4-2-3-5-10/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33);9,11-13,15-16,19,27H,1-8,10H2,(H,23,24,25)(H2,28,29,30);5,8,10-12,15,25-27H,1-4,6-7H2,(H,21,22,23)(H2,28,29,30);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29);7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t16-,18+,19?,22+;13-,15+,16?,19+;2*10-,11-,12-,15-,17?;9?,11-,13+,16+/m00110/s1
InChIKeyRLFUJAPPUCRBJM-VGXVVXDSSA-N
XLogP9.63
TPSA819.94 Ų
H-Bond Donors23
H-Bond Acceptors48
Rotatable Bonds40
Heavy Atoms164
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002509.36
LogP ≤ 59.63
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (CID 160657480) is [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid.
What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is CC(F)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.CC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(Cc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(F)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
The InChIKey is RLFUJAPPUCRBJM-VGXVVXDSSA-N. The full InChI is InChI=1S/C23H29ClN5O6P.C20H29ClN5O6P.C17H24ClFN5O8P.C17H24ClFN5O7P.C17H25ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14;21-20-24-17(23-12-3-1-2-4-12)14-9-22-26(18(14)25-20)19-15(27)8-13(32-19)10-31-16(33(28,29)30)7-11-5-6-11;18-16-22-13(21-8-3-1-2-4-8)9-5-20-24(14(9)23-16)15-12(27)11(26)10(32-15)6-31-17(19,7-25)33(28,29)30;1-17(19,32(27,28)29)30-7-10-11(25)12(26)15(31-10)24-14-9(6-20-24)13(22-16(18)23-14)21-8-4-2-3-5-8;1-9(30(25,26)27)28-8-11-6-13(24)16(29-11)23-15-12(7-19-23)14(21-17(18)22-15)20-10-4-2-3-5-10/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33);9,11-13,15-16,19,27H,1-8,10H2,(H,23,24,25)(H2,28,29,30);5,8,10-12,15,25-27H,1-4,6-7H2,(H,21,22,23)(H2,28,29,30);6,8,10-12,15,25-26H,2-5,7H2,1H3,(H,21,22,23)(H2,27,28,29);7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t16-,18+,19?,22+;13-,15+,16?,19+;2*10-,11-,12-,15-,17?;9?,11-,13+,16+/m00110/s1.
What are the key properties of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?
[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid has a molecular weight of 2509.36 g/mol, XLogP of 9.63, 40 rotatable bonds, 23 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoroethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-fluoro-2-hydroxyethyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 160657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).